| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版上一修订版两侧同时换到之后的修订记录 |
| adf:sers [2017/06/05 12:37] – [参数设置] liu.jun | adf:sers [2019/12/08 21:10] – [结果查看] liu.jun |
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| [[http://www.tudou.com/listplay/ceKQlrdUJ9E/iBz5UuCm198.html|土豆视频教程（英文、含PPT）]] | [[http://www.tudou.com/listplay/ceKQlrdUJ9E/iBz5UuCm198.html|土豆视频教程（英文、含PPT）]] |
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| =====参数设置===== | 该功能最新应用案例： |
| | * [[https://pubs.rsc.org/en/content/articlelanding/2019/me/c9me00032a/unauth#!divAbstract|Optimizing linear polymer affinity agent properties for surface-enhanced Raman scattering detection of aflatoxin B1(Molecular Systems Design & Engineering, 2019)]] |
| | * [[https://pubs.acs.org/doi/abs/10.1021/acs.analchem.9b00773|Physicochemical Trapping of Neurotransmitters in Polymer-mediated Gold Nanoparticle Aggregates for Surface-enhanced Raman Spectroscopy(Analytical Chemistry, 2019)]] |
| | * [[https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.9b00371|Adsorption of Mono- and Divalent 4-(Dimethylamino)pyridines on Gold Surfaces: Studies by Surface-Enhanced Raman Scattering and Density Functional Theory (Langmuir, 2019)]] |
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| 将体系分为两个区（如何分区，参考[[adf:creatregion]]），其中一个区是我们关心的分子，另一个区是材料表面： | 将体系分为两个区（如何分区，参考[[adf:creatregion]]），其中一个区是我们关心的$N_2$分子，另一个区是Ag团簇。坐标： |
| | <code> |
| | Ag -0.78710276 -1.18723717 -5.19998396 |
| | Ag -3.20688534 -4.27615630 0.52381488 |
| | Ag -0.12646414 -1.67089073 -1.68832240 |
| | Ag 4.03606437 3.81485517 0.22636528 |
| | Ag -4.49329136 0.29379362 -2.32943913 |
| | Ag -4.28427823 0.50671735 0.25443950 |
| | Ag -0.64474002 -5.23177377 0.62271930 |
| | Ag -4.41524213 -1.03433747 2.59771127 |
| | Ag 0.22890684 -1.69418143 2.12056108 |
| | Ag -2.12864171 -1.46314517 -3.02487379 |
| | Ag -1.87066894 -1.69690251 0.37797356 |
| | Ag -2.03241174 -2.51334512 2.85559661 |
| | Ag -0.13590655 -2.02105064 5.86170454 |
| | Ag -6.57833775 -0.62839167 -0.66294007 |
| | Ag -6.69693616 -0.45774318 1.06688589 |
| | Ag -2.44006078 1.85029498 -3.46952334 |
| | Ag -2.05350048 1.72819691 -0.25716005 |
| | Ag -2.31064865 0.84325314 2.80982687 |
| | Ag -4.44916379 3.71662598 0.02227649 |
| | Ag -0.32839218 1.46976354 -5.00298549 |
| | Ag -2.15866775 3.38618159 -1.28487451 |
| | Ag -3.97656170 -1.91667994 -0.89790325 |
| | Ag -4.24574836 -1.83693426 1.59008479 |
| | Ag 0.09947932 1.94844336 -1.79330654 |
| | Ag 1.77925149 -5.84182724 -0.01134274 |
| | Ag -1.65506678 -3.64736487 -1.44483784 |
| | Ag -1.78934499 -3.44260279 2.46406785 |
| | Ag 0.05087089 1.62265188 1.75361015 |
| | Ag -2.65348557 0.84354323 -4.32555141 |
| | Ag -2.03472663 0.37810289 -1.26904724 |
| | Ag -2.06613509 0.11304236 1.92611241 |
| | Ag -2.55308972 -0.94625972 4.82673744 |
| | Ag -4.43097138 1.69141773 -1.56677911 |
| | Ag -2.23191528 3.70742185 -1.60002719 |
| | Ag -2.26172435 3.28818184 1.60013543 |
| | Ag 1.61530833 -1.70679197 -3.77942562 |
| | Ag 2.02228493 -1.93915593 0.06131287 |
| | Ag 2.14624846 -1.96078296 4.06886810 |
| | Ag -0.38093457 -3.57366729 -3.78446425 |
| | Ag 2.09461019 2.07386369 -3.75973762 |
| | Ag 2.21258585 1.96868423 0.07331997 |
| | Ag 1.61985945 -3.80184288 -1.91899131 |
| | Ag 1.98464830 -3.87727071 1.93999963 |
| | Ag 1.68543545 1.74353508 3.98397139 |
| | Ag 1.79043863 0.09313437 -5.65261651 |
| | Ag 2.08747793 0.06391916 -1.84206497 |
| | Ag 2.30362107 0.00784791 2.05124557 |
| | Ag 1.58639800 0.03070700 5.94148903 |
| | Ag -0.09211804 -3.81292653 0.16656658 |
| | Ag 2.00423625 3.99869950 -1.78785722 |
| | Ag 1.80452589 3.68267916 2.11462719 |
| | Ag 0.09491396 -3.81527594 3.88369339 |
| | Ag 2.09797431 5.74128654 0.36616628 |
| | Ag -4.41096736 1.34675139 1.16472955 |
| | Ag -0.07875768 0.50889352 -3.42180020 |
| | Ag 0.21740307 0.22446853 0.25449305 |
| | Ag -0.02437253 -0.47219055 3.61931649 |
| | Ag 0.61601139 2.66656952 6.33548464 |
| | Ag -0.22571357 3.76226463 -3.58328634 |
| | Ag 0.04578791 3.78397462 0.10012727 |
| | Ag 5.62382631 -2.31449804 -0.06401108 |
| | Ag 5.83796202 -0.07731982 -1.86356964 |
| | Ag 5.42835755 -0.51315480 2.13326314 |
| | Ag -0.61239410 3.06378881 3.80624033 |
| | Ag 3.45409530 -2.41156739 1.60588056 |
| | Ag 0.13142549 3.75567595 0.24196626 |
| | Ag 5.89177453 1.67564102 0.35662583 |
| | Ag -0.28836664 4.28686882 0.38754471 |
| | Ag 5.15094801 2.62540856 -2.11198407 |
| | Ag 3.70204012 1.66610249 2.04164747 |
| | Ag -0.10667722 -5.80831946 -2.02539487 |
| | Ag 3.56553223 -4.26748773 -0.38865449 |
| | Ag -0.12105479 -5.76147263 2.04514735 |
| | Ag -4.61171098 -2.12756421 0.59485620 |
| | Ag 3.85369074 -2.04230816 -2.06587415 |
| | Ag 3.91819041 -0.01512561 -3.91699800 |
| | Ag 3.97393850 -0.16048323 0.00249353 |
| | Ag -6.68889703 2.05356029 0.01171364 |
| | Ag 2.99368784 -0.56231110 3.57619093 |
| | N 4.93109324 5.29352835 -4.61699979 |
| | N 4.00117039 5.20800022 -4.01697610 |
| | </code> |
| | $N_2$坐标 |
| | <code> |
| | 1 N -1.589155179000 -3.872835440000 -0.002184062790 |
| | 2 N -0.676734370200 -4.496462309000 -0.014686388200 |
| | </code> |
| | |
| | =====参数设置===== |
| |
| {{ :adf:sers07.png?650 }} | {{ :adf:sers07.png?650 }} |
| {{ :adf:sers02.png?650 }} | {{ :adf:sers02.png?650 }} |
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| ADFinput > Properties > Raman, VROA，选择拉曼光谱的参数：Calculate选择Raman Full AORESPONSE，Frequency value设置入射激光的频率，本例为3.55eV；Damping设置lifetimes。本例为0.0036749 | ADFinput > Properties > Raman, VROA，选择拉曼光谱的参数：Calculate选择Raman Full AORESPONSE，Frequency value设置入射激光的频率，本例为3.55eV；Damping设置峰宽，本例为0.0036749Hartree=0.1eV： |
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| {{ :adf:sers03.png?650 }} | {{ :adf:sers03.png?650 }} |
| | |
| | 另外该功能仅支持数值频率，不支持解析频率，因此设置如下： |
| | |
| | {{ :adf:sers99.png?650 }} |
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| 保存任务，有可能提示： | 保存任务，有可能提示： |
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| =====结果查看===== | =====结果查看===== |
| ADF LOGO > Spectra： | SCM > Spectra： |
| |
| {{ :adf:sers06.png?500 }} | {{ :adf:sers06.png?500 }} |
| 可以看到表面增强的拉曼峰位置、强度。 | 可以看到表面增强的拉曼峰位置、强度。 |
| |
| 比单独的<chem>N2</chem>峰强度要大三个数量级。如下图所示： | 比单独的<chem>N2</chem>峰强度要大两个数量级。峰的位置略有变化。如下图所示： |
| |
| {{ :adf:sers08.png?500 }} | {{ :adf:sers08.png?500 }} |
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| =====文件下载===== | |
| [[https://www.jianguoyun.com/p/DSSmdz4QmZ2ZBhif4Cw|本例SERS计算文件下载(点击)]] | |
